Molecule

ID:3096

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₃N₇O₅
Molecular Mass
427.49852
Exact Mass
427.25431719
Charge
0
InChI
InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13+/m0/s1
InChIKey
BVNQCAHTTOIOEK-QWHCGFSZSA-N
Canonic Smiles
O=C[C@@H]([C@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCCNC(=N)N
Isomeric Smiles
CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@H]([C@@H](CCCNC(=N)N)C=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4283736
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-3.5215592
LogD (pH = 7.4)
-3.5185645
Log P
-3.5185647
Molar Refractivity
119.2988
Polarizability
41.620285
Polar Surface Area
180.95
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.83
LOG S
-3.19
Solubility (Water)
2.78e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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